4-(1-methyl-1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 592423
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: c1(cn(nc1)C)c1nc(NC(c2c(C(F)(F)F)cccc2)C)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5/c1-11(13-5-3-4-6-14(13)17(18,19)20)23-16-21-8-7-15(24-16)12-9-22-25(2)10-12/h3-11H,1-2H3,(H,21,23,24)
• InChIKey: DBOUYROMFXDPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.123698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6790454
• LogD (pH = 7.4): 3.6811056
• Log P: 3.681132
• 摩尔折射率: 101.5348 cm^3
• 极化性: 33.45702 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4